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N-(2-(2-(propylthio)ethylamino)ethyl)cinnamamide ID: ALA3924676
Chembl Id: CHEMBL3924676
PubChem CID: 134141578
Max Phase: Preclinical
Molecular Formula: C16H24N2OS
Molecular Weight: 292.45
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCCSCCNCCNC(=O)/C=C/c1ccccc1
Standard InChI: InChI=1S/C16H24N2OS/c1-2-13-20-14-12-17-10-11-18-16(19)9-8-15-6-4-3-5-7-15/h3-9,17H,2,10-14H2,1H3,(H,18,19)/b9-8+
Standard InChI Key: UBEVHISYPCOBAY-CMDGGOBGSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 292.45Molecular Weight (Monoisotopic): 292.1609AlogP: 2.55#Rotatable Bonds: 10Polar Surface Area: 41.13Molecular Species: BASEHBA: 3HBD: 2#RO5 Violations: ┄HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 9.20CX LogP: 2.76CX LogD: 0.96Aromatic Rings: 1Heavy Atoms: 20QED Weighted: 0.51Np Likeness Score: -0.66
References 1. Chauhan V, Chaudhary D, Pathak U, Saxena N, Dhaked RK.. (2016) In Silico Discovery and Validation of Amide Based Small Molecule Targeting the Enzymatic Site of Shiga Toxin., 59 (23): [PMID:27933947 ] [10.1021/acs.jmedchem.6b01517 ]